2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid

C26H19F3O3 — CID 171428957

IUPAC2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C26H19F3O3/c1-15-21(20-7-5-18(27)11-23(20)22(15)13-26(30)31)10-16-3-2-4-17(9-16)14-32-25-8-6-19(28)12-24(25)29/h2-12H,13-14H2,1H3,(H,30,31)/b21-10-
InChIKeyVOACJDOFTUCPQX-FBHDLOMBSA-N
MW436.43 g/mol
LogP6.49
Rot. Bonds6

About 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid

2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (PubChem CID 171428957) has the molecular formula C26H19F3O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
PubChem CID171428957
Molecular FormulaC26H19F3O3
Molecular Weight436.43 g/mol
Exact Mass436.13
IUPAC Name2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C26H19F3O3/c1-15-21(20-7-5-18(27)11-23(20)22(15)13-26(30)31)10-16-3-2-4-17(9-16)14-32-25-8-6-19(28)12-24(25)29/h2-12H,13-14H2,1H3,(H,30,31)/b21-10-
InChIKeyVOACJDOFTUCPQX-FBHDLOMBSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (CID 171428957) is 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(COc2ccc(F)cc2F)c1.
What is the InChIKey of 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The InChIKey is VOACJDOFTUCPQX-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H19F3O3/c1-15-21(20-7-5-18(27)11-23(20)22(15)13-26(30)31)10-16-3-2-4-17(9-16)14-32-25-8-6-19(28)12-24(25)29/h2-12H,13-14H2,1H3,(H,30,31)/b21-10-.
What are the key properties of 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid has a molecular weight of 436.43 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 171428957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).